Re: [AMBER] NMR restraints not responding to 'value' flags in AMBER16 (pmemd.cuda)

From: David A Case <>
Date: Sat, 23 Jul 2016 08:05:33 -0600

On Fri, Jul 22, 2016, Wes Smith wrote:
> If, however, I set rk2=0.0 and rk3=0.0, the restrained atoms move away
> rapidly from their starting postion at about 2.9 to a distance of about 4.5
> over the 200ps trajectory.

Setting rk2 and rk3 to zero is equivalent to removing the restraint, so the
distance will do whatever it wants. So the behavior has nothing to do with
restraints, and everything to do with the setup and force field used.


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Received on Sat Jul 23 2016 - 07:30:02 PDT
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